6-(cyclopropylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 336453
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NC2CC2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NC1CC1
• InChI: InChI=1S/C17H26N4O/c1-21-11-3-2-4-15(21)9-10-18-17(22)13-5-8-16(19-12-13)20-14-6-7-14/h5,8,12,14-15H,2-4,6-7,9-11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: MIZDBPLRHGIVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(cyclopropylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(cyclopropylamino)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.636182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0463705
• LogD (pH = 7.4): -0.44638243
• Log P: 1.3514274
• 摩尔折射率: 90.2914 cm^3
• 极化性: 33.727318 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.43
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6